formyl 3,6-dihydroxyhex-4-enoate

C7H10O5 — CID 173098007

IUPACformyl 3,6-dihydroxyhex-4-enoate
SMILESO=COC(=O)CC(O)C=CCO
InChIInChI=1S/C7H10O5/c8-3-1-2-6(10)4-7(11)12-5-9/h1-2,5-6,8,10H,3-4H2
InChIKeyOFTSKMMNRUGWMP-UHFFFAOYSA-N
MW174.15 g/mol
LogP-1.01
Rot. Bonds5

About formyl 3,6-dihydroxyhex-4-enoate

formyl 3,6-dihydroxyhex-4-enoate (PubChem CID 173098007) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is formyl 3,6-dihydroxyhex-4-enoate.

Molecular Properties

Compound Nameformyl 3,6-dihydroxyhex-4-enoate
PubChem CID173098007
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Nameformyl 3,6-dihydroxyhex-4-enoate
SMILESO=COC(=O)CC(O)C=CCO
InChIInChI=1S/C7H10O5/c8-3-1-2-6(10)4-7(11)12-5-9/h1-2,5-6,8,10H,3-4H2
InChIKeyOFTSKMMNRUGWMP-UHFFFAOYSA-N
XLogP-1.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methylsulfonyl 3,6-dihydroxyhex-4-enoate
CID 123437651
diformyl pentanedioate
CID 57199083
iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate
CID 144970267
diformyl octanedioate
CID 22123750
diformyl dodecanedioate
CID 57224405
formyl 2-(2,3-dihydroxypropoxy)acetate
CID 87900823
4-O-chloro 1-O-formyl butanedioate
CID 57452790
(E,4R)-6-bromohex-2-ene-1,4-diol
CID 119097892
sodium;diformyl 2-methoxybutanedioate;hydride
CID 174360377
tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate
CID 126677609
copper bis(4-formyloxy-4-oxobutanoate)
CID 158955876
acetonitrile;azane;formyl 3-hydroxypropanoate
CID 175171537

Frequently Asked Questions

What is the IUPAC name of formyl 3,6-dihydroxyhex-4-enoate?
The IUPAC name of formyl 3,6-dihydroxyhex-4-enoate (CID 173098007) is formyl 3,6-dihydroxyhex-4-enoate.
What is the SMILES notation for formyl 3,6-dihydroxyhex-4-enoate?
The canonical SMILES for formyl 3,6-dihydroxyhex-4-enoate is O=COC(=O)CC(O)C=CCO.
What is the InChIKey of formyl 3,6-dihydroxyhex-4-enoate?
The InChIKey is OFTSKMMNRUGWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c8-3-1-2-6(10)4-7(11)12-5-9/h1-2,5-6,8,10H,3-4H2.
What are the key properties of formyl 3,6-dihydroxyhex-4-enoate?
formyl 3,6-dihydroxyhex-4-enoate has a molecular weight of 174.15 g/mol, XLogP of -1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 3,6-dihydroxyhex-4-enoate is sourced from PubChem (CID 173098007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).